(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline

C25H27NO — CID 72715003

IUPAC(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCCc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)[C@H](C)[C@@H](c1ccccc1)N2
InChIInChI=1S/C25H27NO/c1-4-18-10-15-23-22(16-18)24(19-11-13-21(27-3)14-12-19)17(2)25(26-23)20-8-6-5-7-9-20/h5-17,24-26H,4H2,1-3H3/t17-,24+,25-/m0/s1
InChIKeyKLLPTXAQPYTSFD-AJHZIAPWSA-N
MW357.50 g/mol
LogP6.19
Rot. Bonds4

About (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline

(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline (PubChem CID 72715003) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
PubChem CID72715003
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCCc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)[C@H](C)[C@@H](c1ccccc1)N2
InChIInChI=1S/C25H27NO/c1-4-18-10-15-23-22(16-18)24(19-11-13-21(27-3)14-12-19)17(2)25(26-23)20-8-6-5-7-9-20/h5-17,24-26H,4H2,1-3H3/t17-,24+,25-/m0/s1
InChIKeyKLLPTXAQPYTSFD-AJHZIAPWSA-N
XLogP6.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline (CID 72715003) is (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline is CCc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)[C@H](C)[C@@H](c1ccccc1)N2.
What is the InChIKey of (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is KLLPTXAQPYTSFD-AJHZIAPWSA-N. The full InChI is InChI=1S/C25H27NO/c1-4-18-10-15-23-22(16-18)24(19-11-13-21(27-3)14-12-19)17(2)25(26-23)20-8-6-5-7-9-20/h5-17,24-26H,4H2,1-3H3/t17-,24+,25-/m0/s1.
What are the key properties of (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline?
(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 357.50 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 72715003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).